2-(4-chlorophenoxymethyl)-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidine

• ChemBase编号: 373381
• 分子式: C17H20ClN3O3S
• 平均质量: 381.877
• 单一同位素质量: 381.0913902
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)COc1ccc(Cl)cc1)C1CNCCC1
• Canonical SMILES: Clc1ccc(cc1)OCc1ncc(c(n1)C1CCCNC1)S(=O)(=O)C
• InChI: InChI=1S/C17H20ClN3O3S/c1-25(22,23)15-10-20-16(11-24-14-6-4-13(18)5-7-14)21-17(15)12-3-2-8-19-9-12/h4-7,10,12,19H,2-3,8-9,11H2,1H3
• InChIKey: UFMKQVOCJAXJDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenoxymethyl)-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidine
• IUPAC传统名: 2-(4-chlorophenoxymethyl)-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidine
• 别名: 2-[(4-chlorophenoxy)methyl]-5-(methylsulfonyl)-4-piperidin-3-ylpyrimidine

理论计算性质

JChem

• Acid pKa: 19.524385
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3825306
• LogD (pH = 7.4): 0.012084117
• Log P: 1.8265765
• 摩尔折射率: 96.9863 cm^3
• 极化性: 38.46552 Å^3
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.15
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 5